[Wien] Generating struct from space group and coordinates
Md. Fhokrul Islam
fislam at hotmail.com
Sun Nov 12 16:55:05 CET 2017
Dear Wien2k users,
I am trying to build the struct file of Cr2Ge2Te6 crystal from space group and atomic position using w2web.
I have obtained the information about this crystal from springer database
http://materials.springer.com/isp/crystallographic/docs/sd_1622000
Space group: 148 (R-3 h)
Lattice constants a, b, c: 0.68275 (nm), 0.68275 (nm), 2.05619 (nm)
Angle alpha, beta, gamma: 90, 90, 120
atom Wychoff x y z
Te 18f 0.00367 0.36633 0.08513
Ge 6c 0 0 0.059
Cr 6c 0 0 0.3302
But if I use the coordinates of each of these three atoms and space group in w2web, I don't get the correct crystal structure.
Although I have managed to get the structure from other online sources but I am wondering if anyone can tell me how can
I use these info to generate the structure using w2web.
Thanks,
Fhokrul
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